4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide

C16H25ClN2OS — CID 106047850

IUPAC4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)NCCc2ccc(Cl)s2)C1(C)C
InChIInChI=1S/C16H25ClN2OS/c1-10-13(18)6-5-12(16(10,2)3)15(20)19-9-8-11-4-7-14(17)21-11/h4,7,10,12-13H,5-6,8-9,18H2,1-3H3,(H,19,20)
InChIKeyOJTRNCRHBGPFGF-UHFFFAOYSA-N
MW328.91 g/mol
LogP3.46
Rot. Bonds4

About 4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide

4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide (PubChem CID 106047850) has the molecular formula C16H25ClN2OS and a molecular weight of 328.91 g/mol. Its IUPAC name is 4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide
PubChem CID106047850
Molecular FormulaC16H25ClN2OS
Molecular Weight328.91 g/mol
Exact Mass328.14
IUPAC Name4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)NCCc2ccc(Cl)s2)C1(C)C
InChIInChI=1S/C16H25ClN2OS/c1-10-13(18)6-5-12(16(10,2)3)15(20)19-9-8-11-4-7-14(17)21-11/h4,7,10,12-13H,5-6,8-9,18H2,1-3H3,(H,19,20)
InChIKeyOJTRNCRHBGPFGF-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.91
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[(5-bromothiophen-2-yl)methyl]-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628561
cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114138901
4-amino-N-[2-(cyclopenten-1-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide
CID 106175418
cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106032549
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]cyclohexane-1-carboxamide
CID 103809468
N-[2-(5-chlorothiophen-2-yl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119296186
1-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-methylcyclohexane-1-carboxamide
CID 103809476
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106039971
2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]acetamide;hydrochloride
CID 119296190
(3S)-N-[2-(5-chlorothiophen-2-yl)ethyl]piperidine-3-carboxamide
CID 106047918

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide (CID 106047850) is 4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide is CC1C(N)CCC(C(=O)NCCc2ccc(Cl)s2)C1(C)C.
What is the InChIKey of 4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is OJTRNCRHBGPFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2OS/c1-10-13(18)6-5-12(16(10,2)3)15(20)19-9-8-11-4-7-14(17)21-11/h4,7,10,12-13H,5-6,8-9,18H2,1-3H3,(H,19,20).
What are the key properties of 4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide?
4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 328.91 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 106047850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).